Mechanism of OMP Decarboxylation in Orotidine 5'-Monophosphate Decarboxylase:the role of proton

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户:ssqjwz
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
  In this article,the protonation processes before and after decarboxylation of oro tidine 5 '-monophosphate(OMP)catalyzed by orotidine 5'-monophosphate decarboxylase(ODCase)is investigated theoretically at both Hartree-Fork and density functional theory(DFT)levels.The results indicate that firstly O4 is protonated by residues of ODCase bridged by water molecules.Then,after decarboxylation,a fast stepwise protonation process happens.Additionally,the catalytic function of Lys-93 is also discussed.The protonation process plays an important role in the whole reaction.
其他文献
  表面实验结果表明单原子Pt 催化剂Pt1/Cu(111)较Cu(111)表面具有更加优良的催化甲酸分解的产氢性能,但其本质原因不十分清楚。本文采用周期性密度泛函理论研究了甲酸在Cu(
  The reaction of CH2=CHCOOH with O(3P)has been investigated by density functional theory.The geometries of reactant,intermediates,transition states and produ
会议
  多潘立酮是一种胃动力药物,对多巴胺受体阻滞作用力较强,能有效增进胃蠕动,帮助胃排空。在临床被广泛应用于胃肠道疾病的治疗,例如慢性胃炎、反流性胃炎、胃排空延迟、反流性
  在ABEEM 理论的基础上发展了一种位点活化方法,研究了含F、Cl 及氮原子取代基的烯烃加成反应,很好的解释了其区位选择性。
  过渡元素体系的高精度理论计算一直是理论化学中的难点.Peterson 等人[1]提出了组合方法用于该类体系的高精度热化学计算.该方法把复杂的相对论电子关联问题拆成若干个便
  Fischer-Tropsch synthesis(FTS)converts synthesis gas(CO+H2)into hydrocarbon chains; it is the preferred route for the production of chemicals and liquid fue
会议
  Density functional theory(DFT)and time-dependent DFT calculations were performed to evaluate the influence of substituent effect of(1)R=4-Me,(2)R=4-OMe and(
会议
  本文主要研究正戊烷在Y型分子筛上的反应机理,利用基于密度泛函理论的DMol3模块中的密度泛函m-GGA-M06-L方法在DNP基组水平上完成,从H-FAU周期性模型中截取46T簇模型来模拟
  Type Ⅱ topoisomerase catalyzes the relaxation of supercoiled DNA by transient cleavage and rejoining of both DNA helixes.However,the catalysis employing a
会议